NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
539157 |
2ld0   |
17642 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ld0
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 109
_Distance_constraint_stats_list.Viol_count 535
_Distance_constraint_stats_list.Viol_total 663.934
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0356
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0152
_Distance_constraint_stats_list.Viol_average_violations_only 0.0620
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 THR 1.250 0.062 1 0 "[ . 1 . 2]"
1 4 LEU 3.709 0.168 5 0 "[ . 1 . 2]"
1 5 GLU 4.509 0.180 15 0 "[ . 1 . 2]"
1 6 LYS 1.313 0.074 20 0 "[ . 1 . 2]"
1 7 LEU 8.956 0.180 15 0 "[ . 1 . 2]"
1 8 MET 2.992 0.141 16 0 "[ . 1 . 2]"
1 9 LYS 1.779 0.116 20 0 "[ . 1 . 2]"
1 10 ALA 2.267 0.146 6 0 "[ . 1 . 2]"
1 11 PHE 1.046 0.094 1 0 "[ . 1 . 2]"
1 12 GLU 1.521 0.074 6 0 "[ . 1 . 2]"
1 13 SER 6.430 0.171 12 0 "[ . 1 . 2]"
1 14 LEU 5.200 0.173 17 0 "[ . 1 . 2]"
1 15 LYS 1.065 0.114 10 0 "[ . 1 . 2]"
1 16 SER 1.926 0.158 4 0 "[ . 1 . 2]"
1 17 PHE 3.259 0.154 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 THR H 1 3 THR HG1 5.000 . 5.000 3.743 1.983 4.989 . 0 0 "[ . 1 . 2]" 1
2 1 3 THR H 1 4 LEU H 5.000 . 5.000 2.769 2.188 3.161 . 0 0 "[ . 1 . 2]" 1
3 1 3 THR H 1 4 LEU HG 5.000 . 5.000 4.352 2.997 5.005 0.005 6 0 "[ . 1 . 2]" 1
4 1 3 THR HA 1 4 LEU H 2.800 . 2.800 2.829 2.743 2.862 0.062 1 0 "[ . 1 . 2]" 1
5 1 3 THR HA 1 5 GLU H 5.000 . 5.000 4.166 3.836 4.626 . 0 0 "[ . 1 . 2]" 1
6 1 3 THR HA 1 7 LEU H 5.000 . 5.000 5.031 5.014 5.052 0.052 13 0 "[ . 1 . 2]" 1
7 1 4 LEU H 1 4 LEU HA 2.800 . 2.800 2.899 2.836 2.968 0.168 5 0 "[ . 1 . 2]" 1
8 1 4 LEU H 1 4 LEU QB 2.800 . 2.800 2.141 1.957 2.462 . 0 0 "[ . 1 . 2]" 1
9 1 4 LEU H 1 4 LEU MD1 5.000 . 5.000 3.111 1.979 4.003 . 0 0 "[ . 1 . 2]" 1
10 1 4 LEU H 1 4 LEU HG 5.000 . 5.000 3.055 1.890 3.908 . 0 0 "[ . 1 . 2]" 1
11 1 4 LEU H 1 5 GLU H 2.800 . 2.800 2.672 2.398 2.824 0.024 9 0 "[ . 1 . 2]" 1
12 1 4 LEU HA 1 5 GLU H 5.000 . 5.000 3.595 3.581 3.602 . 0 0 "[ . 1 . 2]" 1
13 1 4 LEU HA 1 6 LYS H 5.000 . 5.000 4.299 4.243 4.361 . 0 0 "[ . 1 . 2]" 1
14 1 4 LEU HA 1 7 LEU H 3.400 . 3.400 3.451 3.432 3.468 0.068 16 0 "[ . 1 . 2]" 1
15 1 4 LEU HA 1 7 LEU QB 3.400 . 3.400 2.721 2.700 2.764 . 0 0 "[ . 1 . 2]" 1
16 1 4 LEU QB 1 5 GLU H 3.400 . 3.400 2.446 2.255 3.204 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLU H 1 5 GLU HA 2.800 . 2.800 2.837 2.832 2.857 0.057 13 0 "[ . 1 . 2]" 1
18 1 5 GLU H 1 5 GLU HB2 2.800 . 2.800 2.043 1.969 2.356 . 0 0 "[ . 1 . 2]" 1
19 1 5 GLU H 1 5 GLU HB3 3.400 . 3.400 3.236 2.556 3.424 0.024 20 0 "[ . 1 . 2]" 1
20 1 5 GLU H 1 5 GLU QG 5.000 . 5.000 3.365 2.792 3.953 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLU H 1 6 LYS H 3.400 . 3.400 2.707 2.618 2.732 . 0 0 "[ . 1 . 2]" 1
22 1 5 GLU HA 1 7 LEU H 3.400 . 3.400 3.558 3.537 3.580 0.180 15 0 "[ . 1 . 2]" 1
23 1 5 GLU HA 1 8 MET QB 2.800 . 2.800 2.498 2.127 2.630 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLU HA 1 9 LYS H 3.400 . 3.400 3.422 3.370 3.476 0.076 8 0 "[ . 1 . 2]" 1
25 1 5 GLU HB2 1 6 LYS H 5.000 . 5.000 3.122 2.878 3.830 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLU HB3 1 6 LYS H 5.000 . 5.000 3.045 2.606 3.300 . 0 0 "[ . 1 . 2]" 1
27 1 6 LYS H 1 6 LYS HA 2.800 . 2.800 2.866 2.860 2.874 0.074 20 0 "[ . 1 . 2]" 1
28 1 6 LYS H 1 6 LYS QB 2.800 . 2.800 1.987 1.933 2.130 . 0 0 "[ . 1 . 2]" 1
29 1 6 LYS H 1 6 LYS QG 5.000 . 5.000 3.384 2.582 3.904 . 0 0 "[ . 1 . 2]" 1
30 1 6 LYS H 1 7 LEU H 2.800 . 2.800 2.600 2.581 2.624 . 0 0 "[ . 1 . 2]" 1
31 1 6 LYS QB 1 7 LEU H 3.400 . 3.400 3.104 3.030 3.153 . 0 0 "[ . 1 . 2]" 1
32 1 6 LYS QB 1 7 LEU HA 5.000 . 5.000 4.074 4.037 4.131 . 0 0 "[ . 1 . 2]" 1
33 1 7 LEU H 1 7 LEU HA 2.800 . 2.800 2.956 2.946 2.962 0.162 11 0 "[ . 1 . 2]" 1
34 1 7 LEU H 1 7 LEU QB 2.800 . 2.800 2.211 2.184 2.236 . 0 0 "[ . 1 . 2]" 1
35 1 7 LEU H 1 7 LEU MD1 5.000 . 5.000 4.057 4.043 4.076 . 0 0 "[ . 1 . 2]" 1
36 1 7 LEU H 1 7 LEU HG 2.800 . 2.800 2.852 2.817 2.930 0.130 8 0 "[ . 1 . 2]" 1
37 1 7 LEU H 1 8 MET H 2.800 . 2.800 2.137 2.037 2.207 . 0 0 "[ . 1 . 2]" 1
38 1 7 LEU HA 1 8 MET H 5.000 . 5.000 3.500 3.483 3.529 . 0 0 "[ . 1 . 2]" 1
39 1 7 LEU HA 1 10 ALA H 5.000 . 5.000 3.936 3.782 4.092 . 0 0 "[ . 1 . 2]" 1
40 1 7 LEU HA 1 10 ALA MB 5.000 . 5.000 2.909 2.501 3.321 . 0 0 "[ . 1 . 2]" 1
41 1 7 LEU QB 1 8 MET H 5.000 . 5.000 3.383 3.251 3.427 . 0 0 "[ . 1 . 2]" 1
42 1 7 LEU MD1 1 11 PHE QE 5.000 . 5.000 1.887 1.797 2.158 . 0 0 "[ . 1 . 2]" 1
43 1 7 LEU HG 1 8 MET H 3.400 . 3.400 2.230 2.141 2.338 . 0 0 "[ . 1 . 2]" 1
44 1 7 LEU HG 1 11 PHE QE 5.000 . 5.000 4.159 3.665 4.450 . 0 0 "[ . 1 . 2]" 1
45 1 8 MET H 1 8 MET HA 2.800 . 2.800 2.921 2.869 2.941 0.141 16 0 "[ . 1 . 2]" 1
46 1 8 MET H 1 8 MET HG2 5.000 . 5.000 4.499 4.296 4.631 . 0 0 "[ . 1 . 2]" 1
47 1 8 MET H 1 9 LYS H 2.800 . 2.800 2.563 2.400 2.748 . 0 0 "[ . 1 . 2]" 1
48 1 8 MET H 1 9 LYS HD2 5.000 . 5.000 4.773 4.103 5.036 0.036 17 0 "[ . 1 . 2]" 1
49 1 8 MET HA 1 9 LYS H 5.000 . 5.000 3.580 3.554 3.589 . 0 0 "[ . 1 . 2]" 1
50 1 8 MET HA 1 11 PHE H 5.000 . 5.000 3.439 3.131 3.682 . 0 0 "[ . 1 . 2]" 1
51 1 8 MET HA 1 11 PHE QB 5.000 . 5.000 3.337 2.619 3.669 . 0 0 "[ . 1 . 2]" 1
52 1 8 MET HA 1 12 GLU H 5.000 . 5.000 5.016 4.929 5.074 0.074 6 0 "[ . 1 . 2]" 1
53 1 8 MET QB 1 9 LYS H 3.400 . 3.400 2.248 2.026 2.508 . 0 0 "[ . 1 . 2]" 1
54 1 9 LYS H 1 9 LYS HA 2.800 . 2.800 2.815 2.805 2.828 0.028 2 0 "[ . 1 . 2]" 1
55 1 9 LYS H 1 9 LYS HB2 2.800 . 2.800 2.099 1.953 2.803 0.003 17 0 "[ . 1 . 2]" 1
56 1 9 LYS H 1 9 LYS HB3 3.400 . 3.400 3.218 2.089 3.516 0.116 20 0 "[ . 1 . 2]" 1
57 1 9 LYS H 1 9 LYS QD 5.000 . 5.000 2.695 2.097 3.556 . 0 0 "[ . 1 . 2]" 1
58 1 9 LYS H 1 9 LYS QG 5.000 . 5.000 3.480 1.933 3.979 . 0 0 "[ . 1 . 2]" 1
59 1 9 LYS H 1 10 ALA H 2.800 . 2.800 2.779 2.751 2.809 0.009 8 0 "[ . 1 . 2]" 1
60 1 9 LYS HA 1 12 GLU HB2 5.000 . 5.000 2.985 2.436 3.570 . 0 0 "[ . 1 . 2]" 1
61 1 9 LYS HA 1 12 GLU HB3 5.000 . 5.000 3.683 2.936 4.043 . 0 0 "[ . 1 . 2]" 1
62 1 9 LYS HA 1 13 SER H 3.400 . 3.400 3.422 3.215 3.481 0.081 19 0 "[ . 1 . 2]" 1
63 1 9 LYS HB2 1 10 ALA H 5.000 . 5.000 3.333 2.910 4.255 . 0 0 "[ . 1 . 2]" 1
64 1 9 LYS HB3 1 10 ALA H 5.000 . 5.000 3.346 3.030 3.956 . 0 0 "[ . 1 . 2]" 1
65 1 10 ALA H 1 10 ALA HA 2.800 . 2.800 2.880 2.849 2.914 0.114 8 0 "[ . 1 . 2]" 1
66 1 10 ALA H 1 10 ALA MB 2.800 . 2.800 2.037 1.959 2.155 . 0 0 "[ . 1 . 2]" 1
67 1 10 ALA H 1 11 PHE H 3.400 . 3.400 2.630 2.439 2.780 . 0 0 "[ . 1 . 2]" 1
68 1 10 ALA H 1 12 GLU H 5.000 . 5.000 3.879 3.815 3.999 . 0 0 "[ . 1 . 2]" 1
69 1 10 ALA HA 1 11 PHE H 5.000 . 5.000 3.560 3.460 3.589 . 0 0 "[ . 1 . 2]" 1
70 1 10 ALA HA 1 12 GLU H 5.000 . 5.000 3.853 3.646 4.047 . 0 0 "[ . 1 . 2]" 1
71 1 10 ALA HA 1 14 LEU H 2.800 . 2.800 2.823 2.669 2.946 0.146 6 0 "[ . 1 . 2]" 1
72 1 10 ALA MB 1 11 PHE H 5.000 . 5.000 2.526 2.093 2.893 . 0 0 "[ . 1 . 2]" 1
73 1 10 ALA MB 1 11 PHE QE 5.000 . 5.000 3.113 2.425 3.562 . 0 0 "[ . 1 . 2]" 1
74 1 10 ALA MB 1 12 GLU H 5.000 . 5.000 4.188 4.068 4.293 . 0 0 "[ . 1 . 2]" 1
75 1 11 PHE H 1 11 PHE QB 2.800 . 2.800 2.411 2.246 2.489 . 0 0 "[ . 1 . 2]" 1
76 1 11 PHE H 1 12 GLU H 2.800 . 2.800 2.595 2.380 2.796 . 0 0 "[ . 1 . 2]" 1
77 1 11 PHE HA 1 13 SER H 5.000 . 5.000 5.051 4.972 5.094 0.094 1 0 "[ . 1 . 2]" 1
78 1 12 GLU H 1 12 GLU QB 2.800 . 2.800 2.179 2.056 2.439 . 0 0 "[ . 1 . 2]" 1
79 1 12 GLU H 1 13 SER H 2.800 . 2.800 2.159 1.921 2.353 . 0 0 "[ . 1 . 2]" 1
80 1 12 GLU HA 1 14 LEU H 5.000 . 5.000 4.558 4.359 4.809 . 0 0 "[ . 1 . 2]" 1
81 1 12 GLU HA 1 15 LYS H 5.000 . 5.000 4.671 3.897 5.014 0.014 13 0 "[ . 1 . 2]" 1
82 1 12 GLU QB 1 13 SER H 2.800 . 2.800 2.587 2.511 2.650 . 0 0 "[ . 1 . 2]" 1
83 1 12 GLU HB2 1 14 LEU H 5.000 . 5.000 5.000 4.899 5.043 0.043 14 0 "[ . 1 . 2]" 1
84 1 12 GLU HB3 1 14 LEU H 5.000 . 5.000 4.998 4.675 5.064 0.064 16 0 "[ . 1 . 2]" 1
85 1 12 GLU HG2 1 13 SER H 5.000 . 5.000 4.849 4.635 5.021 0.021 20 0 "[ . 1 . 2]" 1
86 1 12 GLU HG3 1 13 SER H 5.000 . 5.000 4.955 4.829 5.047 0.047 16 0 "[ . 1 . 2]" 1
87 1 13 SER H 1 13 SER HA 2.800 . 2.800 2.927 2.893 2.971 0.171 12 0 "[ . 1 . 2]" 1
88 1 13 SER H 1 14 LEU H 3.400 . 3.400 2.375 2.091 2.533 . 0 0 "[ . 1 . 2]" 1
89 1 13 SER HA 1 14 LEU H 3.400 . 3.400 3.492 3.458 3.524 0.124 14 0 "[ . 1 . 2]" 1
90 1 13 SER HA 1 15 LYS H 5.000 . 5.000 4.124 3.497 5.015 0.015 5 0 "[ . 1 . 2]" 1
91 1 13 SER HA 1 17 PHE QD 5.000 . 5.000 3.742 2.985 4.441 . 0 0 "[ . 1 . 2]" 1
92 1 14 LEU H 1 14 LEU HA 2.800 . 2.800 2.895 2.789 2.973 0.173 17 0 "[ . 1 . 2]" 1
93 1 14 LEU HA 1 15 LYS H 5.000 . 5.000 3.250 2.793 3.593 . 0 0 "[ . 1 . 2]" 1
94 1 15 LYS H 1 15 LYS QB 2.800 . 2.800 2.193 1.953 2.582 . 0 0 "[ . 1 . 2]" 1
95 1 15 LYS H 1 15 LYS QD 5.000 . 5.000 4.188 3.262 4.548 . 0 0 "[ . 1 . 2]" 1
96 1 15 LYS H 1 15 LYS QG 5.000 . 5.000 3.824 2.786 4.187 . 0 0 "[ . 1 . 2]" 1
97 1 15 LYS H 1 16 SER H 2.800 . 2.800 2.408 1.816 2.860 0.060 8 0 "[ . 1 . 2]" 1
98 1 15 LYS HA 1 17 PHE H 5.000 . 5.000 4.612 3.594 5.114 0.114 10 0 "[ . 1 . 2]" 1
99 1 15 LYS HA 1 17 PHE QE 5.000 . 5.000 3.757 1.905 4.876 . 0 0 "[ . 1 . 2]" 1
100 1 15 LYS HB3 1 16 SER H 2.800 . 2.800 2.540 2.092 2.808 0.008 16 0 "[ . 1 . 2]" 1
101 1 15 LYS HB3 1 17 PHE H 5.000 . 5.000 3.626 2.655 4.830 . 0 0 "[ . 1 . 2]" 1
102 1 15 LYS QG 1 17 PHE QE 5.000 . 5.000 3.352 2.283 4.033 . 0 0 "[ . 1 . 2]" 1
103 1 16 SER H 1 16 SER HA 2.800 . 2.800 2.833 2.803 2.958 0.158 4 0 "[ . 1 . 2]" 1
104 1 16 SER H 1 17 PHE H 3.400 . 3.400 2.083 1.594 2.766 . 0 0 "[ . 1 . 2]" 1
105 1 16 SER HA 1 17 PHE H 3.400 . 3.400 3.455 3.409 3.491 0.091 4 0 "[ . 1 . 2]" 1
106 1 16 SER QB 1 17 PHE H 3.400 . 3.400 2.975 2.707 3.151 . 0 0 "[ . 1 . 2]" 1
107 1 17 PHE H 1 17 PHE HA 2.800 . 2.800 2.822 2.415 2.954 0.154 14 0 "[ . 1 . 2]" 1
108 1 17 PHE H 1 17 PHE HB3 3.400 . 3.400 2.878 2.252 3.473 0.073 8 0 "[ . 1 . 2]" 1
109 1 17 PHE H 1 17 PHE QD 5.000 . 5.000 2.585 2.248 3.081 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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